Study on rubber polymer using computer-aided molecular design method based on molecular dynamics

LIANG Xinyuan; ZHANG Lei; LIU Linlin; DU Jian

doi:10.11949/j.issn.0438-1157.20181068

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Study on rubber polymer using computer-aided molecular design method based on molecular dynamics

Process system engineering | 更新时间：2026-07-24

- Study on rubber polymer using computer-aided molecular design method based on molecular dynamics
- CIESC Journal Vol. 70, Issue 2, Pages: 525-532(2019)
- 作者机构：
  
  大连理工大学化工学院，化工系统工程研究所，辽宁大连 116024
- 作者简介：
- 基金信息：
- DOI：10.11949/j.issn.0438-1157.20181068
  CLC： TQ 317.5
- Received：25 September 2018，
  
  Revised：2018-10-22，
  
  Online First：16 June 2020，
  
  Published：05 February 2019
- 稿件说明：
移动端阅览
梁馨元, 张磊, 刘琳琳, 都健. 基于分子动力学的橡胶聚合物计算机辅助设计方法[J]. 化工学报, 2019, 70(2): 525-532

LIANG Xinyuan, ZHANG Lei, LIU Linlin, DU Jian. Study on rubber polymer using computer-aided molecular design method based on molecular dynamics[J]. CIESC Journal, 2019, 70(2): 525-532
梁馨元, 张磊, 刘琳琳, 都健. 基于分子动力学的橡胶聚合物计算机辅助设计方法[J]. 化工学报, 2019, 70(2): 525-532 DOI： 10.11949/j.issn.0438-1157.20181068.

LIANG Xinyuan, ZHANG Lei, LIU Linlin, DU Jian. Study on rubber polymer using computer-aided molecular design method based on molecular dynamics[J]. CIESC Journal, 2019, 70(2): 525-532 DOI： 10.11949/j.issn.0438-1157.20181068.

摘要

聚合物分子设计的关键步骤是得到能够满足多种性质要求的重复单元结构。作为化学产品工程中的新型发展手段，计算机辅助分子设计(CAMD)技术可以通过基团贡献法生成满足约束条件的聚合物重复单元结构，分子动力学(MD)技术则可以在微观层面上进行计算机实验模拟系统性质。建立了聚合物的CAMD-MD通用设计方法，并进行轮胎橡胶聚合物的分子设计，首先基于基团贡献法进行重复单元的设计；其次，利用层次分析法确定多性质权重排名，并基于分子动力学方法探究候选结构的性质；最后将方法应用于实际橡胶结构中，模拟得到聚能密度、密度、玻璃化转换温度和热导率性质，验证了方法的可行性。

Abstract

A key step in the design of polymer molecules is to obtain repeating unit structures that meet a variety of properties. As a new developing method in chemical engineering

computer-aided molecular design (CAMD) technique can generate the repeat unit structures which satisfy the constraints using group contribution method

molecular dynamics (MD) technique can be used to simulate computer experiments to acquire systems properties at the micro level. This paper establishes a general CAMD-MD method to design polymers. First

repeat unit structures are identified based on group contribution method. Second

the weight of properties is determined respectively by using the analytic hierarchy process and properties of candidate structures are simulated based on molecular dynamics method. The CAMD-MD method is finally applied to the actual rubber structure

and the properties such as cohesive energy density

density

glass transition temperature and thermal conductivity are simulated to verify the feasibility of the method.

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references

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